1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium

C34H22F3N2O2S+ — CID 169300939

IUPAC1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3cc4ccccc4o3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C
InChIInChI=1S/C34H22F3N2O2S/c1-19-15-29-23(31(32(42-29)34(35,36)37)28-16-20-9-3-7-13-26(20)40-28)18-22(19)33-38(2)24-11-5-6-12-25(24)39(33)30-17-21-10-4-8-14-27(21)41-30/h3-18H,1-2H3/q+1
InChIKeyNPCQVOROPHQHQF-UHFFFAOYSA-N
MW579.62 g/mol
LogP9.82
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium

1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium (PubChem CID 169300939) has the molecular formula C34H22F3N2O2S+ and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium
PubChem CID169300939
Molecular FormulaC34H22F3N2O2S+
Molecular Weight579.62 g/mol
Exact Mass579.13
IUPAC Name1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3cc4ccccc4o3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C
InChIInChI=1S/C34H22F3N2O2S/c1-19-15-29-23(31(32(42-29)34(35,36)37)28-16-20-9-3-7-13-26(20)40-28)18-22(19)33-38(2)24-11-5-6-12-25(24)39(33)30-17-21-10-4-8-14-27(21)41-30/h3-18H,1-2H3/q+1
InChIKeyNPCQVOROPHQHQF-UHFFFAOYSA-N
XLogP9.82
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 157388239
CID 157388239
CID 159393370
CID 159393370
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 164849420
CID 165089079
CID 165089079
1-(1-Benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
CID 169300961
Trimethyl-[4-[3-methyl-2-[7-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-[1]benzothiolo[2,3-f][1]benzofuran-8-yl]benzimidazol-3-ium-1-yl]-3,5-di(propan-2-yl)phenyl]silane
CID 172126815
1-Dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzofuran-4-yl]benzimidazole
CID 156657230
1-Dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzofuran-4-yl)benzimidazole
CID 156657803
1-Dibenzothiophen-2-yl-2-[7-(3-fluorophenyl)dibenzofuran-2-yl]benzimidazole
CID 156659802
2-[7-(8-Fluorodibenzofuran-3-yl)dibenzothiophen-4-yl]-1-(2-phenylphenyl)benzimidazole
CID 156660111
1-Dibenzofuran-4-yl-2-(7-fluoro-1-methyldibenzothiophen-4-yl)benzimidazole
CID 156660303
4-(1-Dibenzothiophen-2-ylbenzimidazol-2-yl)-9-fluoro-[1]benzofuro[2,3-b]quinoline
CID 156668380

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium (CID 169300939) is 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium is Cc1cc2sc(C(F)(F)F)c(-c3cc4ccccc4o3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium?
The InChIKey is NPCQVOROPHQHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F3N2O2S/c1-19-15-29-23(31(32(42-29)34(35,36)37)28-16-20-9-3-7-13-26(20)40-28)18-22(19)33-38(2)24-11-5-6-12-25(24)39(33)30-17-21-10-4-8-14-27(21)41-30/h3-18H,1-2H3/q+1.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium?
1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium has a molecular weight of 579.62 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 169300939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).